Gaussian 09 GINC-KIMIK2070 CBGUSER 000284013 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:13,17,18,8,9,10,11,14,12,15,6,7,16,4,5,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s2s5;s1s3s14;s15;s1;s8;s9;s4;s10;s11;s5;s13;s13;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5783.inp" -scrdir="/scratch/" chk=000284013.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 17 17 17 18 18 18 16 18 15 16 6 12 21 7 15 24 8 9 10 11 10 19 11 20 22 23 13 14 25 26 27 16 28 17 29 30 31 32 33 34 1.4008 1.4494 1.2137 1.2139 1.4384 1.3958 1.019 1.4302 1.4152 1.0218 1.4071 1.4057 1.4076 1.4117 1.3919 1.0899 1.392 1.0922 1.0976 1.0887 1.4947 1.3641 1.1068 1.1083 1.0936 1.4423 1.0952 1.503 1.098 1.1043 1.0984 1.0945 1.0951 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 16 6 6 12 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 13 12 12 12 25 25 26 12 12 16 2 2 5 1 1 3 15 15 15 29 29 30 1 1 1 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 12 21 21 15 24 24 8 9 9 10 11 11 10 19 19 11 20 20 8 22 22 9 23 23 13 14 14 25 26 27 26 27 27 16 28 28 5 17 17 3 14 14 29 30 31 30 31 31 32 33 34 33 34 34 115.8082 125.3748 115.6339 118.7136 126.0225 115.4623 118.5142 118.7686 120.879 120.2919 122.5015 117.467 120.0313 120.0383 120.535 119.4251 119.7664 120.2569 119.9767 119.8317 120.3022 119.8652 120.035 120.7607 119.2042 113.8873 122.9444 123.1683 110.3191 110.0713 115.7791 104.0932 108.1328 107.7675 127.2262 120.9697 111.7889 122.4601 123.944 113.5958 118.8079 112.7819 128.4098 112.7377 109.631 112.6167 106.7167 108.1338 106.6621 109.4258 109.717 102.9993 110.2057 112.1451 112.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 18 18 16 16 16 12 12 21 21 6 6 21 21 15 15 24 24 7 7 24 24 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 19 19 6 6 20 20 4 4 4 14 14 14 4 4 13 13 12 12 28 28 2 2 2 5 5 5 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 18 18 18 6 6 6 6 12 12 12 12 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 3 14 32 33 34 8 9 8 9 13 14 13 14 10 11 10 11 2 17 2 17 10 19 10 19 11 20 11 20 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 25 26 27 25 26 27 16 28 16 28 1 3 1 3 29 30 31 29 30 31 0.1035 -179.6915 63.4782 -57.5486 -177.0738 132.7036 -50.1172 -41.1359 136.0433 175.8357 -4.2051 -10.4979 169.4613 2.5961 -177.524 -177.036 2.8439 0.6489 -179.4692 -179.7291 0.1527 177.3462 -3.1162 0.15 179.6876 -177.8304 2.2125 -0.6941 179.3488 179.3212 -0.3391 -0.5557 179.7841 -179.8716 0.2165 0.0114 -179.9005 0.4729 -179.8653 -179.0698 0.5919 0.6094 -179.4773 -179.4334 0.4799 123.0046 -122.681 -0.1836 -56.9545 57.36 179.8573 177.0953 -4.4422 -2.9494 175.5132 0.6931 -179.0777 -177.8872 2.342 118.8402 0.1151 -118.4647 -61.0396 -179.7647 61.6555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8192 LenP2D= 26401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.00D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00347 0.00511 0.01017 0.01163 0.01380 0.01406 0.01477 0.01493 0.01682 0.01743 0.01789 0.01869 0.01948 0.01995 0.02055 0.02063 0.02094 0.02103 0.02122 0.02134 0.02436 0.02781 0.03461 0.05976 0.07161 0.07189 0.07424 0.07490 0.10117 0.10616 0.15624 0.15865 0.15951 0.15991 0.15998 0.16000 0.16000 0.16002 0.16004 0.16025 0.16044 0.16085 0.16099 0.16191 0.16219 0.16587 0.21893 0.22612 0.22819 0.23152 0.23369 0.23690 0.24278 0.24412 0.24990 0.25040 0.25535 0.27096 0.32001 0.32211 0.32646 0.32866 0.33208 0.33555 0.33846 0.33892 0.33945 0.34222 0.34289 0.34397 0.34469 0.34489 0.34801 0.34929 0.35172 0.36121 0.37374 0.38403 0.40464 0.41205 0.41477 0.42178 0.43424 0.44074 0.44198 0.44485 0.44567 0.45397 0.46221 0.47462 0.51128 0.56137 0.59446 0.85613 0.98136 RFO step: Lambda=-1.08925599D-07. 1 2 3 0.00183161 0.00000318 0.00000000 0.00000252 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.68558 2.79408 2.39224 2.38869 2.69402 2.64305 1.93136 2.69070 2.64295 1.93340 2.68348 2.68415 2.68506 2.68487 2.65888 2.07335 2.65586 2.06468 2.06169 2.07449 2.87026 2.62030 2.07844 2.08566 2.09016 2.75201 2.06482 2.89022 2.08983 2.07716 2.09004 2.08529 2.08530 2.07915 1.99719 2.27734 1.99756 2.00670 2.24650 2.01144 2.02524 2.06361 2.14915 2.06840 2.15139 2.05589 2.07590 2.12391 2.08434 2.07489 2.09537 2.10161 2.08578 2.08646 2.08226 2.11440 2.11613 2.09264 2.07437 1.96975 2.13420 2.17918 1.93789 1.92908 1.94170 1.85298 1.90899 1.89053 2.24553 2.08243 1.95449 2.15647 2.14257 1.98414 2.10790 2.00722 2.16800 1.94566 1.89358 1.94203 1.89819 1.88715 1.89624 1.93001 1.93102 1.82999 1.89657 1.93779 1.93838 -0.00649 -3.13586 1.04897 -1.05323 3.13885 2.61584 -0.59518 -0.46137 2.61079 2.97702 -0.17542 -0.22922 2.90152 0.01522 -3.12381 -3.12418 0.01998 0.00156 -3.13800 3.14094 0.00138 3.08076 -0.07158 0.00532 3.13616 -3.08782 0.02245 -0.01583 3.09444 3.12612 -0.00322 -0.01806 3.13578 -3.13636 0.01663 0.00768 -3.12251 0.01172 3.14084 -3.11918 0.00994 0.00946 3.13977 -3.10109 0.02922 2.31964 -1.91189 0.18914 -0.81078 1.24088 -2.94128 3.10383 -0.08254 -0.04994 3.04688 -0.07745 3.07685 3.10624 -0.02265 2.12192 0.03214 -2.05304 -1.02168 -3.11146 1.08655 -0.00007 0.00003 -0.00005 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00007 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00030 0.00020 0.00015 0.00003 0.00005 0.00007 -0.00001 0.00018 -0.00019 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00011 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00006 -0.00010 0.00002 0.00006 -0.00003 -0.00018 0.00021 0.00005 -0.00009 0.00005 -0.00003 -0.00006 0.00009 -0.00006 0.00001 0.00005 0.00001 -0.00014 0.00013 -0.00001 -0.00013 0.00014 -0.00009 0.00002 0.00007 -0.00004 0.00002 0.00003 0.00005 -0.00005 0.00009 0.00004 -0.00006 -0.00006 0.00024 -0.00007 -0.00019 0.00000 -0.00022 0.00022 0.00017 0.00003 -0.00020 0.00032 -0.00021 0.00009 0.00000 -0.00014 -0.00007 -0.00013 -0.00009 -0.00014 0.00008 0.00012 0.00015 -0.00026 -0.00006 0.00048 0.00052 0.00047 -0.00019 0.00006 0.00019 0.00044 0.00003 0.00029 -0.00035 -0.00009 -0.00138 -0.00129 -0.00095 -0.00086 0.00069 0.00072 0.00026 0.00028 0.00022 0.00034 -0.00001 0.00011 -0.00029 -0.00023 -0.00004 0.00002 0.00000 0.00014 -0.00009 0.00005 -0.00005 -0.00018 0.00004 -0.00009 0.00008 -0.00006 -0.00005 -0.00019 0.00003 0.00015 -0.00003 0.00010 0.00166 0.00171 0.00165 0.00139 0.00143 0.00137 0.00058 -0.00023 0.00088 0.00007 -0.00229 -0.00208 -0.00153 -0.00132 0.00168 0.00162 0.00178 0.00166 0.00160 0.00176 -0.00009 0.00007 -0.00005 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00002 0.00003 0.00000 0.00009 0.00001 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00012 0.00002 0.00000 -0.00003 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 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0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00009 -0.00002 0.00006 0.00000 0.00021 0.00005 -0.00008 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00003 0.00018 -0.00008 0.00002 0.00003 -0.00010 -0.00013 0.00023 0.00004 -0.00008 0.00005 -0.00006 -0.00004 0.00010 -0.00006 0.00002 0.00004 0.00001 -0.00011 0.00011 -0.00002 -0.00008 0.00009 -0.00009 0.00005 0.00004 -0.00005 0.00005 0.00000 0.00011 -0.00006 0.00010 0.00000 -0.00007 -0.00009 0.00016 -0.00001 -0.00019 -0.00005 -0.00010 0.00016 0.00025 -0.00003 -0.00022 0.00047 -0.00008 -0.00011 0.00000 -0.00011 -0.00018 -0.00015 -0.00005 -0.00009 0.00008 0.00007 0.00014 -0.00031 -0.00010 0.00100 0.00103 0.00094 -0.00033 -0.00020 0.00025 0.00038 0.00009 0.00018 -0.00049 -0.00040 -0.00195 -0.00182 -0.00132 -0.00119 0.00109 0.00110 0.00046 0.00046 0.00009 0.00022 -0.00003 0.00010 -0.00018 -0.00006 -0.00005 0.00008 0.00008 0.00032 -0.00005 0.00019 -0.00016 -0.00026 -0.00003 -0.00013 0.00008 -0.00016 -0.00005 -0.00029 0.00008 0.00018 -0.00004 0.00006 0.00382 0.00385 0.00376 0.00373 0.00376 0.00367 0.00091 -0.00028 0.00100 -0.00019 -0.00327 -0.00306 -0.00215 -0.00194 0.00479 0.00456 0.00489 0.00479 0.00455 0.00489 2.68519 2.79434 2.39234 2.38868 2.69407 2.64313 1.93135 2.69086 2.64282 1.93340 2.68351 2.68414 2.68502 2.68487 2.65891 2.07334 2.65590 2.06468 2.06171 2.07448 2.87027 2.62021 2.07842 2.08572 2.09015 2.75222 2.06487 2.89014 2.08984 2.07719 2.09006 2.08526 2.08527 2.07912 1.99738 2.27726 1.99758 2.00673 2.24640 2.01131 2.02547 2.06365 2.14906 2.06846 2.15133 2.05584 2.07600 2.12385 2.08436 2.07492 2.09538 2.10150 2.08589 2.08644 2.08219 2.11449 2.11604 2.09269 2.07440 1.96970 2.13425 2.17918 1.93800 1.92902 1.94180 1.85298 1.90891 1.89043 2.24568 2.08242 1.95430 2.15642 2.14247 1.98430 2.10815 2.00719 2.16778 1.94613 1.89350 1.94192 1.89819 1.88704 1.89606 1.92986 1.93097 1.82990 1.89665 1.93785 1.93851 -0.00680 -3.13596 1.04996 -1.05221 3.13979 2.61551 -0.59538 -0.46113 2.61118 2.97712 -0.17524 -0.22971 2.90112 0.01327 -3.12563 -3.12550 0.01879 0.00265 -3.13691 3.14140 0.00183 3.08085 -0.07136 0.00529 3.13626 -3.08800 0.02240 -0.01588 3.09452 3.12621 -0.00290 -0.01811 3.13596 -3.13652 0.01637 0.00765 -3.12264 0.01181 3.14068 -3.11922 0.00965 0.00954 3.13995 -3.10113 0.02928 2.32346 -1.90804 0.19290 -0.80705 1.24464 -2.93761 3.10474 -0.08282 -0.04894 3.04669 -0.08072 3.07379 3.10409 -0.02459 2.12671 0.03670 -2.04814 -1.01689 -3.10691 1.09144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000018 0.007686 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.566905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 17 17 17 18 18 18 16 18 15 16 6 12 21 7 15 24 8 9 10 11 10 19 11 20 22 23 13 14 25 26 27 16 28 17 29 30 31 32 33 34 1.4211 1.4786 1.2659 1.264 1.4256 1.3986 1.022 1.4239 1.3986 1.0231 1.42 1.4204 1.4209 1.4208 1.407 1.0972 1.4054 1.0926 1.091 1.0978 1.5189 1.3866 1.0999 1.1037 1.1061 1.4563 1.0927 1.5294 1.1059 1.0992 1.106 1.1035 1.1035 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 16 6 6 12 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 13 12 12 12 25 25 26 12 12 16 2 2 5 1 1 3 15 15 15 29 29 30 1 1 1 32 32 33 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 12 21 21 15 24 24 8 9 9 10 11 11 10 19 19 11 20 20 8 22 22 9 23 23 13 14 14 25 26 27 26 27 27 16 28 28 5 17 17 3 14 14 29 30 31 30 31 31 32 33 34 33 34 34 114.4306 130.482 114.4516 114.9756 128.7149 115.247 116.0379 118.2362 123.137 118.5108 123.2657 117.7937 118.9405 121.691 119.4239 118.8823 120.0561 120.4135 119.5063 119.5453 119.3049 121.146 121.2451 119.8993 118.8525 112.8586 122.2806 124.8576 111.0327 110.5281 111.2511 106.168 109.3769 108.3192 128.6592 119.3146 111.984 123.5565 122.7603 113.683 120.7736 115.0053 124.2171 111.4781 108.494 111.2703 108.7581 108.1259 108.6466 110.5816 110.639 104.8508 108.6654 111.027 111.0607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 18 18 16 16 16 12 12 21 21 6 6 21 21 15 15 24 24 7 7 24 24 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 19 19 6 6 20 20 4 4 4 14 14 14 4 4 13 13 12 12 28 28 2 2 2 5 5 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 16 16 18 18 18 6 6 6 6 12 12 12 12 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 3 14 32 33 34 8 9 8 9 13 14 13 14 10 11 10 11 2 17 2 17 10 19 10 19 11 20 11 20 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 25 26 27 25 26 27 16 28 16 28 1 3 1 3 29 30 31 29 30 -0.372 -179.6715 60.1013 -60.3458 179.8428 149.8765 -34.1013 -26.4348 149.5875 170.5707 -10.0507 -13.1336 166.245 0.8719 -178.9812 -179.0022 1.1447 0.0893 -179.7944 179.9626 0.0788 176.5146 -4.1013 0.3048 179.6889 -176.9189 1.2865 -0.907 177.2984 179.1136 -0.1847 -1.0349 179.6668 -179.7004 0.9528 0.4399 -178.9068 0.6717 179.9568 -178.7156 0.5694 0.5423 179.8957 -177.6794 1.674 132.9057 -109.5432 10.8368 -46.4541 71.0971 -168.523 177.8362 -4.729 -2.8616 174.5732 -4.4375 176.2903 177.9744 -1.2977 121.5769 1.8415 -117.6303 -58.5382 -178.2736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,17,18,8,9,10,11,14,12,15,6,7,16,4,5,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s2s5;s1s3s14;s15;s1;s8;s9;s4;s10;s11;s5;s13;s13;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.100732 0.000000 2.252756 9.458831 0.000000 4.212652 6.520174 4.817836 0.000000 8.839754 2.306467 7.971158 5.663495 0.000000 5.176577 5.198978 5.202993 1.438438 4.225717 0.000000 7.550368 2.910793 6.893340 4.234122 1.430182 2.796537 0.000000 6.321234 4.129070 6.298330 2.448960 3.748844 1.407136 2.422427 0.000000 5.369675 5.269248 4.979848 2.474010 3.712591 1.405730 2.428536 2.439589 0.000000 7.418271 2.794917 7.063725 3.727694 2.488040 2.424513 1.407644 1.391895 2.812965 0.000000 6.619983 4.303682 5.908686 3.742077 2.429154 2.420070 1.411701 2.806630 1.392013 2.442011 0.000000 2.817471 7.631245 3.644346 1.395819 6.592200 2.518360 5.194216 3.642676 3.130304 4.853494 4.477498 0.000000 2.604091 8.904102 4.269324 2.423207 7.990176 3.804090 6.572967 4.802427 4.506723 6.113576 5.881651 1.494656 0.000000 2.367967 7.755396 2.393621 2.424836 6.483829 2.971723 5.192705 4.128500 3.124303 5.108596 4.330014 1.364058 2.515056 0.000000 9.989632 1.213707 9.161303 6.623550 1.415238 5.213770 2.535550 4.409706 4.957148 3.019608 3.772668 7.646433 9.002515 7.621673 0.000000 1.400840 9.058581 1.213944 3.788412 7.693780 4.408278 6.479679 5.550585 4.407351 6.486403 5.531719 2.514206 3.056668 1.442291 8.864519 0.000000 11.213492 2.401895 10.203901 8.021658 2.442253 6.592451 3.819536 5.884706 6.154519 4.501528 4.847288 8.988279 10.378386 8.855731 1.502954 10.024414 0.000000 1.449398 11.424286 2.627904 5.661563 10.093556 6.589889 8.855770 7.733611 6.682023 8.790606 7.874684 4.266631 3.922317 3.694717 11.267149 2.414745 12.436934 0.000000 6.532691 4.550824 6.760529 2.673287 4.632069 2.173983 3.408000 1.089876 3.429555 2.148431 3.896467 3.857631 4.779401 4.539282 5.069669 5.924394 6.571133 7.947320 0.000000 4.789861 6.307939 4.401553 2.710316 4.584466 2.171690 3.419590 3.430068 1.092203 3.905133 2.156362 2.951875 4.233632 2.774989 5.904304 3.863606 7.001184 6.022958 4.334055 0.000000 4.790945 6.744453 5.692887 1.018983 6.155746 2.091805 4.742490 2.682189 3.264830 4.025834 4.435587 2.086454 2.543173 3.320034 6.987443 4.594728 8.429323 6.225474 2.572832 3.568054 0.000000 8.340426 2.077728 8.000423 4.606750 2.742152 3.419590 2.178395 2.159561 3.910587 1.097626 3.438945 5.763947 6.952057 6.064455 2.716401 7.431178 4.204996 9.711887 2.473932 5.002745 4.760321 0.000000 7.032517 4.837228 6.100131 4.616252 2.649249 3.403166 2.179525 3.895315 2.145200 3.433019 1.088709 5.182276 6.574774 4.856213 4.063624 5.887995 4.847334 8.183744 4.985143 2.468952 5.359124 4.345182 0.000000 9.017379 3.196690 7.984135 6.147775 1.021778 4.730257 2.084693 4.506336 3.931188 3.367915 2.542665 6.955952 8.380870 6.710548 2.104177 7.819366 2.550098 10.202475 5.469706 4.619975 6.729882 3.745743 2.318180 0.000000 2.355975 9.435256 4.175588 3.181767 8.629198 4.503092 7.223323 5.364924 5.273117 6.684185 6.607128 2.146637 1.106847 2.825008 9.588883 3.032007 10.975960 3.511564 5.219836 5.050224 3.298371 7.454173 7.319415 9.049900 0.000000 2.281314 9.656482 4.145755 3.178381 8.541476 4.466058 7.153310 5.619663 4.897209 6.865410 6.285453 2.144623 1.108324 2.824257 9.649651 2.999759 10.969026 3.429963 5.724315 4.385156 3.380249 7.775753 6.835912 8.824066 1.746687 0.000000 3.659915 8.930242 5.353310 2.552205 8.200314 3.985461 6.772445 4.814954 4.861038 6.173144 6.208622 2.202693 1.093643 3.449952 9.127364 4.139425 10.545049 4.909336 4.636011 4.714550 2.225399 6.931644 6.976712 8.668511 1.781749 1.778820 0.000000 3.323472 6.972972 2.604154 2.697956 5.600946 2.673410 4.397590 3.733186 2.555495 4.476107 3.543651 2.144193 3.510935 1.095188 6.755049 2.110044 7.927131 4.519067 4.322640 2.362614 3.695204 5.441706 4.025960 5.782618 3.839164 3.870722 4.343130 0.000000 11.553464 3.131958 10.578039 8.328705 2.766730 6.905920 4.145072 6.323020 6.336659 4.979190 4.996553 9.315730 10.684700 9.214461 2.177170 10.385055 1.097973 12.778373 7.075054 7.099676 8.723230 4.804560 4.844007 2.620221 11.366983 11.198931 10.824597 8.313509 0.000000 12.072849 2.551878 11.110726 8.760039 3.378952 7.355559 4.660277 6.494528 7.061128 5.104952 5.807802 9.780741 11.139957 9.708216 2.143238 10.904547 1.104274 13.316805 7.048625 7.962361 9.091134 4.589682 5.898223 3.628702 11.704258 11.791789 11.251571 8.798008 1.767052 0.000000 11.191297 3.129033 9.982305 8.327836 2.769596 6.895935 4.142383 6.295009 6.349684 4.951151 5.016526 9.163199 10.604917 8.867854 2.175997 9.932178 1.098370 12.338759 7.032040 7.125725 8.841789 4.758635 4.885624 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0.73477 0.52335 0.90904 0.90581 0.88329 0.18238 0.13468 0.23411 1.17451 0.81415 0.79544 0.21652 0.87434 0.87308 0.75491 0.07400 0.05056 0.14039 1.17454 0.81384 0.80327 0.21354 0.86044 0.84876 0.78221 0.02535 0.10841 0.15402 1.17415 0.81429 0.72497 0.72021 0.90050 0.92357 0.93382 0.18880 0.22195 0.21641 1.17434 0.81431 0.75309 0.65125 0.74119 0.93285 0.97302 0.09524 0.16587 0.20132 0.51679 0.23591 0.51418 0.20523 0.49655 0.20538 0.50150 0.18691 0.51863 0.25116 0.49796 0.19553 0.50183 0.24127 0.49995 0.23711 0.51714 0.28138 0.50966 0.21276 0.50762 0.25012 0.50336 0.23131 0.50726 0.24894 0.51482 0.25159 0.51365 0.24897 0.51772 0.26488 -1.5945 -0.3354 3.0161 3.4281 -93.1758 -100.5733 -109.0933 -28.5813 2.4167 2.0740 7.7717 0.3742 -8.1458 -28.5813 2.4167 2.0740 30.7413 -62.6357 -32.7975 -32.0928 65.6549 20.6003 5.0905 -13.7548 11.3583 13.7669 -7848.5278 -939.5860 -403.8033 -537.9587 -183.6708 -163.9052 113.3987 -142.6479 92.6194 -1676.6883 -1594.6181 -223.8859 32.2963 -2.8012 -43.9595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,17,18,8,9,10,11,14,12,15,6,7,16,4,5,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s2s5;s1s3s14;s15;s1;s8;s9;s4;s10;s11;s5;s13;s13;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.564069 0.000000 2.335740 9.931364 0.000000 4.327572 6.658634 4.843234 0.000000 9.123606 2.348600 8.255066 5.700188 0.000000 5.330562 5.357959 5.292041 1.425612 4.276218 0.000000 7.826951 2.989411 7.153082 4.277154 1.423858 2.853837 0.000000 6.595358 4.268925 6.543014 2.442215 3.770284 1.420037 2.443405 0.000000 5.469652 5.391363 4.987729 2.502739 3.738204 1.420391 2.462776 2.441219 0.000000 7.736385 2.912080 7.377857 3.747298 2.503140 2.468900 1.420873 1.407016 2.837649 0.000000 6.788203 4.388990 6.022315 3.773028 2.435682 2.447930 1.420772 2.802357 1.405423 2.447694 0.000000 2.931834 7.888344 3.704675 1.398640 6.727022 2.564665 5.331146 3.745920 3.181735 4.989230 4.566263 0.000000 2.795810 9.080461 4.427677 2.431797 8.080685 3.823788 6.665784 4.829161 4.579160 6.171969 5.968314 1.518878 0.000000 2.426960 8.163591 2.406016 2.439333 6.732843 3.072315 5.435685 4.352439 3.171044 5.384142 4.464586 1.386601 2.576250 0.000000 10.338068 1.265918 9.514961 6.691376 1.398590 5.297371 2.544493 4.482055 4.996214 3.079551 3.779069 7.820394 9.116512 7.926217 0.000000 1.421145 9.526008 1.264040 3.826302 7.986993 4.521551 6.755880 5.802911 4.463397 6.801752 5.684460 2.562490 3.166873 1.456303 9.221243 0.000000 11.545709 2.457058 10.540382 8.095334 2.452277 6.679710 3.839064 5.972619 6.185757 4.581732 4.848271 9.160597 10.500702 9.147502 1.529441 10.368141 0.000000 1.478562 11.918516 2.692016 5.801353 10.389214 6.756791 9.142959 8.032758 6.779131 9.133749 8.039604 4.406889 4.173298 3.757738 11.634893 2.438016 12.782433 0.000000 6.840790 4.696035 7.045291 2.651736 4.659379 2.179699 3.432544 1.097168 3.436644 2.162118 3.899463 3.958293 4.778582 4.779371 5.157623 6.204081 6.683001 8.293879 0.000000 4.789143 6.419717 4.253142 2.764367 4.598806 2.186893 3.445703 3.438493 1.092583 3.929552 2.163681 2.978194 4.337362 2.692213 5.925834 3.784551 7.004181 6.011325 4.349841 0.000000 4.880144 6.812441 5.701092 1.022031 6.161472 2.069568 4.753866 2.588262 3.328663 3.969920 4.478496 2.051308 2.479726 3.309232 7.011268 4.604418 8.472795 6.352603 2.405338 3.692683 0.000000 8.701601 2.194683 8.373941 4.622179 2.746325 3.460066 2.174086 2.181261 3.928621 1.091001 3.434967 5.908625 7.002967 6.371700 2.787053 7.792874 4.308092 10.109165 2.501412 5.020418 4.680077 0.000000 7.159807 4.902963 6.158334 4.658658 2.649929 3.435739 2.186006 3.900060 2.160862 3.445280 1.097771 5.266090 6.679561 4.953943 4.045821 5.998819 4.808821 8.296653 4.997191 2.473458 5.432319 4.345659 0.000000 9.260724 3.222889 8.220852 6.181262 1.023113 4.771843 2.077695 4.520956 3.947616 3.381393 2.544503 7.076243 8.475809 6.923507 2.063749 8.073089 2.508658 10.449283 5.491728 4.622158 6.750502 3.750173 2.309970 0.000000 2.423358 9.800240 4.236664 3.248519 8.833433 4.604458 7.424982 5.560035 5.352915 6.908533 6.732301 2.171594 1.099864 2.839388 9.857322 3.039604 11.242591 3.638518 5.439432 5.083198 3.315628 7.709768 7.426221 9.226517 0.000000 2.675495 9.695663 4.537215 3.101485 8.540319 4.395965 7.153040 5.516741 4.925334 6.798459 6.319016 2.168131 1.103681 2.980320 9.644612 3.302983 10.977144 3.920420 5.574167 4.492346 3.204416 7.682600 6.913678 8.849197 1.761774 0.000000 3.882306 8.881239 5.484530 2.486109 8.133014 3.892348 6.713007 4.637772 4.888346 6.024772 6.212137 2.179036 1.106062 3.465923 9.052884 4.232898 10.493594 5.219785 4.377156 4.850688 2.070619 6.740761 7.032732 8.635330 1.800087 1.791332 0.000000 3.372696 7.440126 2.576447 2.679839 5.900138 2.773870 4.686312 3.993252 2.569146 4.808335 3.687629 2.144793 3.550717 1.092655 7.114468 2.122749 8.269142 4.558997 4.597026 2.172868 3.664428 5.812557 4.114114 6.034796 3.860082 3.992142 4.313589 0.000000 11.734026 3.193870 10.761575 8.348929 2.748513 6.940635 4.123468 6.362490 6.314176 5.017107 4.949278 9.396505 10.716535 9.386000 2.191066 10.584385 1.105889 12.956546 7.140735 7.041550 8.742547 4.869847 4.753843 2.541193 11.522125 11.091290 10.727027 8.534649 0.000000 12.441160 2.563449 11.491753 8.836635 3.368860 7.445296 4.669337 6.586454 7.091630 5.179597 5.802985 9.965248 11.263426 10.027323 2.148007 11.284385 1.099186 13.707096 7.169333 7.966190 9.126596 4.691768 5.854734 3.576890 11.999105 11.784537 11.179524 9.171464 1.792482 0.000000 11.538359 3.170968 10.329763 8.369833 2.772343 6.949765 4.141551 6.355972 6.345779 5.012245 4.988458 9.324845 10.733904 9.153698 2.188542 10.286410 1.106000 12.703151 7.118741 7.092854 8.846445 4.847862 4.817527 2.586134 11.408499 11.226044 10.823304 8.199938 1.790883 1.791322 0.000000 2.133297 12.124729 2.663442 6.241727 10.428772 7.056379 9.253230 8.401793 6.860615 9.406109 8.045177 4.891944 4.838417 4.087791 11.730952 2.726202 12.790693 1.103485 8.786356 5.973791 6.887071 10.427977 8.159380 10.383159 4.491384 4.442812 5.916019 4.751058 12.892132 13.761554 12.676018 0.000000 2.134020 12.142911 2.672218 6.241300 10.665409 7.140244 9.447319 8.344957 7.190411 9.418757 8.398118 4.867691 4.747562 4.093289 11.876761 2.728897 13.011956 1.103493 8.577194 6.492577 6.811910 10.359202 8.663395 10.734857 4.056625 4.708927 5.768380 4.770090 13.261647 13.919510 12.861942 1.792985 0.000000 2.056835 12.611551 3.765091 6.243918 11.160436 7.338962 9.868629 8.587431 7.482280 9.766705 8.798798 4.859875 4.277305 4.483406 12.387313 3.327450 13.583098 1.100240 8.753946 6.738779 6.652727 10.719972 9.109828 11.265486 3.671198 3.894513 5.220767 5.399253 13.741965 14.489120 13.563974 1.816443 1.816816 0.000000 1.2176672 0.1324900 0.1223100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8116 LenP2D= 26034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.690584491107 -838.609593085299 0.080991405808 -838.930561413205 -0.320968327906 -839.002846813117 -0.072285399912 -839.084642702283 -0.081795889166 -839.091513980468 -0.006871278185 -839.093065618799 -0.001551638331 -839.093239295682 -0.000173676883 -839.093261336574 -0.000022040893 -839.093263517309 -0.000002180735 -839.093336694306 -0.000073176997 -839.093336998194 -0.000000303888 -839.093336968968 0.000000029226 -839.093337078231 -0.000000109263 -839.093337089236 -0.000000011005 -839.093337089661 -0.000000000426 -839.093337089683 -0.000000000022 -839.093337089689 -0.000000000005 -839.093337090 18 8.359052471480e+02 -4.409406933983e+03 1.509260326860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.27322184e-01 -1.31969481e-01 1.18661645e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003592311 -0.015968707 0.008686203 -0.006162503 -0.068898200 -0.023136300 -0.003651835 0.065391398 -0.035973775 -0.005508662 0.008818685 -0.004305543 0.001457187 -0.005863335 -0.001903611 0.014419580 -0.012175561 0.002899562 -0.015322101 0.010176681 -0.001240881 0.005457444 -0.000295044 0.002555493 0.006094873 0.004735030 0.002914602 -0.012893615 -0.011258776 -0.007226345 -0.001939482 0.001727061 -0.000542717 -0.007639114 -0.018858970 0.011247951 0.020119603 -0.003131954 0.002710883 -0.011539179 0.019290825 -0.012607915 0.014725938 0.063497822 0.024349589 -0.000008428 -0.048771462 0.026012054 -0.018331002 0.004079641 -0.004564197 0.001336463 -0.001402993 0.000319747 0.002043643 -0.003247053 -0.001064172 0.000669618 -0.000553555 0.000871430 0.003737537 -0.001327322 -0.000371780 0.003275997 0.004704380 0.002774644 -0.002166703 0.005057018 0.001559127 -0.002369696 0.000167276 -0.000534400 -0.001847937 -0.000030178 0.002628157 -0.002515232 -0.003150267 -0.001671655 -0.008831102 -0.005517085 0.002860215 -0.000206942 -0.001988267 0.002059101 0.001171926 0.002296592 0.005179832 0.003113026 -0.001267917 0.000596542 0.003203704 0.004227325 -0.001656326 0.004556527 0.006248284 0.000983039 0.004228559 0.002957578 -0.004714724 0.007729596 0.000331050 0.000306171 0.068898200 0.015012527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.109588470556 -839.109613518246 -0.000025047690 -839.109612458301 0.000001059944 -839.109613731791 -0.000001273490 -839.109613734729 -0.000000002937 -839.109613743272 -0.000000008544 -839.109613743872 -0.000000000599 -839.109613743926 -0.000000000054 -839.109613743953 -0.000000000028 -839.109613744 9 8.350649203352e+02 -4.366698430510e+03 1.488279663530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85929 0.94982 0.89717 0.96623 1.20192 1.24358 0.17002 0.42451 0.46022 1.13252 0.85920 0.97336 0.86283 1.31323 1.04047 1.02409 0.44428 0.22618 0.38372 1.13252 0.85918 0.97293 0.86147 1.29569 1.03692 1.04342 0.45493 0.27030 0.35844 1.15910 0.83116 0.81824 0.75843 0.96014 0.99643 1.16486 0.11632 0.22427 0.46681 1.15915 0.83112 0.82420 0.74590 0.97692 0.98870 1.15361 0.11286 0.18643 0.46179 1.17436 0.81415 0.76151 0.32567 0.82981 0.92260 0.82646 -0.06282 -0.21385 0.14749 1.17438 0.81413 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0.50459 0.18372 0.51509 0.26243 0.49773 0.19151 0.50426 0.23005 0.50388 0.23747 0.51323 0.29683 0.51044 0.21653 0.50528 0.25939 0.50481 0.22548 0.50478 0.25591 0.51027 0.25146 0.51027 0.25144 0.51413 0.26641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.305177 -0.259863 -0.285807 -0.495768 -0.440666 0.474628 0.501409 -0.448388 -0.353005 -0.332878 -0.461624 0.423489 -0.766452 -0.460003 0.211831 0.221329 -0.798949 -0.501729 0.232261 0.276526 0.296235 0.311693 0.222476 0.310752 0.265683 0.258651 0.189941 0.273034 0.235332 0.269709 0.239310 0.238269 0.238291 0.219461 0.00000 -3.27836909e-01 -6.79317546e-02 1.13460327e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8333 -0.1727 2.8839 3.0068 -97.7335 -99.8881 -110.9179 -30.6840 4.1472 2.1104 5.1130 2.9584 -8.0714 -30.6840 4.1472 2.1104 81.4192 -61.2622 -28.0369 -29.5005 81.6306 28.0111 1.8930 -14.8595 11.5674 16.0276 -8494.8459 -991.7961 -310.0290 -634.3016 -124.0775 -213.5125 115.3885 -114.2456 93.7889 -1793.0422 -1688.9175 -231.5398 51.1435 9.9699 -60.9311 0 -839.1096137 7.497E-9 3.187E-5 3.8013904,2.1995092,-6.0008995,-22.8127792,3.0833492,1.5690496 C01 [X(C13H16N2O3)] -0.3278369 -0.0679318 1.1346033 @ -0.000104455 0.000017199 -0.000008629 0.000039409 0.000050960 0.000007598 -0.000029955 -0.000040179 0.000005058 0.000000491 -0.000022588 0.000007292 -0.000012362 0.000035032 0.000055208 -0.000011463 0.000033935 -0.000003345 0.000029677 -0.000023977 -0.000015027 0.000007602 -0.000025890 -0.000010644 0.000026349 -0.000021103 0.000012800 -0.000039902 0.000027073 0.000013061 -0.000035428 0.000012686 -0.000006340 0.000023839 0.000025896 -0.000029672 -0.000056843 0.000008726 -0.000006689 -0.000045589 -0.000073320 0.000078064 -0.000060293 -0.000072595 -0.000068975 0.000152933 0.000060567 -0.000028807 0.000062404 -0.000012774 0.000044273 0.000028927 -0.000001640 -0.000006725 -0.000003552 -0.000001536 0.000001496 -0.000004914 0.000000554 0.000000134 -0.000003030 0.000001069 -0.000007532 0.000003532 -0.000005612 -0.000008752 0.000007185 0.000002699 0.000002390 0.000007447 -0.000006415 0.000015888 0.000022021 -0.000006021 -0.000004780 0.000016382 0.000002646 -0.000012095 0.000012874 -0.000001219 -0.000005961 0.000005062 0.000013680 -0.000011617 -0.000008337 0.000019661 -0.000001148 -0.000022256 0.000007940 0.000013558 -0.000012077 -0.000011390 -0.000016825 0.000000009 0.000002052 0.000007808 0.000000650 0.000002492 -0.000005711 0.000003665 0.000001393 -0.000005355 232.15069999999992 AuxInfo=1/0/N:13,17,18,8,9,10,11,14,12,15,6,7,16,4,5,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s2s5;s1s3s14;s15;s1;s8;s9;s4;s10;s11;s5;s13;s13;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000284013 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:13,17,18,8,9,10,11,14,12,15,6,7,16,4,5,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s2s5;s1s3s14;s15;s1;s8;s9;s4;s10;s11;s5;s13;s13;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6633.inp" -scrdir="/scratch/" chk=000284013-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000041 0.127808 0.029650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.2442398574 212 496 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,17,18,8,9,10,11,14,12,15,6,7,16,4,5,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s2s5;s1s3s14;s15;s1;s8;s9;s4;s10;s11;s5;s13;s13;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.564069 0.000000 2.335740 9.931364 0.000000 4.327572 6.658634 4.843234 0.000000 9.123606 2.348601 8.255065 5.700188 0.000000 5.330562 5.357959 5.292042 1.425612 4.276217 0.000000 7.826950 2.989411 7.153081 4.277153 1.423859 2.853837 0.000000 6.595358 4.268925 6.543014 2.442215 3.770285 1.420036 2.443404 0.000000 5.469652 5.391363 4.987729 2.502739 3.738203 1.420391 2.462776 2.441219 0.000000 7.736385 2.912080 7.377857 3.747298 2.503140 2.468900 1.420873 1.407016 2.837649 0.000000 6.788203 4.388990 6.022314 3.773028 2.435682 2.447930 1.420772 2.802357 1.405423 2.447694 0.000000 2.931834 7.888344 3.704675 1.398640 6.727022 2.564665 5.331145 3.745920 3.181734 4.989230 4.566263 0.000000 2.795809 9.080461 4.427677 2.431797 8.080685 3.823787 6.665783 4.829161 4.579160 6.171968 5.968314 1.518878 0.000000 2.426960 8.163591 2.406016 2.439333 6.732843 3.072316 5.435685 4.352440 3.171044 5.384142 4.464586 1.386601 2.576250 0.000000 10.338067 1.265918 9.514961 6.691375 1.398590 5.297370 2.544493 4.482055 4.996214 3.079551 3.779069 7.820393 9.116511 7.926217 0.000000 1.421146 9.526008 1.264040 3.826302 7.986993 4.521551 6.755880 5.802911 4.463397 6.801752 5.684459 2.562490 3.166873 1.456303 9.221243 0.000000 11.545708 2.457059 10.540382 8.095334 2.452277 6.679709 3.839064 5.972618 6.185757 4.581732 4.848271 9.160596 10.500702 9.147502 1.529441 10.368141 0.000000 1.478562 11.918516 2.692016 5.801353 10.389213 6.756791 9.142959 8.032757 6.779131 9.133748 8.039604 4.406889 4.173298 3.757737 11.634892 2.438015 12.782432 0.000000 6.840789 4.696035 7.045291 2.651736 4.659378 2.179698 3.432543 1.097168 3.436643 2.162118 3.899463 3.958292 4.778581 4.779370 5.157623 6.204081 6.683001 8.293878 0.000000 4.789143 6.419717 4.253142 2.764367 4.598806 2.186894 3.445702 3.438493 1.092583 3.929552 2.163681 2.978194 4.337362 2.692213 5.925833 3.784551 7.004181 6.011325 4.349841 0.000000 4.880143 6.812441 5.701092 1.022031 6.161472 2.069568 4.753865 2.588262 3.328663 3.969920 4.478496 2.051308 2.479726 3.309232 7.011268 4.604418 8.472795 6.352602 2.405338 3.692683 0.000000 8.701602 2.194683 8.373941 4.622179 2.746325 3.460066 2.174086 2.181262 3.928621 1.091001 3.434968 5.908624 7.002967 6.371700 2.787053 7.792874 4.308092 10.109165 2.501412 5.020418 4.680077 0.000000 7.159807 4.902963 6.158334 4.658658 2.649929 3.435740 2.186006 3.900061 2.160862 3.445280 1.097771 5.266090 6.679561 4.953944 4.045820 5.998819 4.808820 8.296653 4.997191 2.473458 5.432320 4.345660 0.000000 9.260724 3.222889 8.220852 6.181261 1.023113 4.771843 2.077695 4.520956 3.947615 3.381393 2.544503 7.076243 8.475809 6.923507 2.063749 8.073090 2.508658 10.449283 5.491727 4.622158 6.750502 3.750173 2.309970 0.000000 2.423357 9.800240 4.236664 3.248519 8.833433 4.604458 7.424982 5.560036 5.352916 6.908533 6.732301 2.171595 1.099865 2.839388 9.857322 3.039604 11.242591 3.638517 5.439433 5.083199 3.315629 7.709769 7.426221 9.226517 0.000000 2.675494 9.695663 4.537215 3.101485 8.540319 4.395965 7.153040 5.516742 4.925334 6.798458 6.319016 2.168131 1.103682 2.980319 9.644612 3.302983 10.977144 3.920419 5.574166 4.492346 3.204416 7.682600 6.913679 8.849197 1.761774 0.000000 3.882305 8.881239 5.484530 2.486109 8.133014 3.892348 6.713007 4.637771 4.888345 6.024772 6.212137 2.179037 1.106062 3.465922 9.052883 4.232897 10.493594 5.219784 4.377155 4.850688 2.070618 6.740761 7.032732 8.635329 1.800088 1.791331 0.000000 3.372695 7.440126 2.576447 2.679839 5.900138 2.773870 4.686312 3.993252 2.569147 4.808335 3.687629 2.144792 3.550716 1.092655 7.114468 2.122748 8.269142 4.558996 4.597025 2.172867 3.664428 5.812557 4.114115 6.034797 3.860081 3.992141 4.313588 0.000000 11.734025 3.193871 10.761574 8.348928 2.748512 6.940634 4.123469 6.362490 6.314175 5.017106 4.949278 9.396504 10.716535 9.386000 2.191067 10.584385 1.105889 12.956545 7.140735 7.041549 8.742547 4.869847 4.753843 2.541192 11.522125 11.091290 10.727026 8.534649 0.000000 12.441160 2.563449 11.491753 8.836634 3.368860 7.445296 4.669337 6.586453 7.091629 5.179597 5.802985 9.965247 11.263426 10.027323 2.148007 11.284384 1.099186 13.707095 7.169333 7.966189 9.126595 4.691767 5.854734 3.576890 11.999105 11.784537 11.179523 9.171464 1.792482 0.000000 11.538358 3.170968 10.329762 8.369832 2.772343 6.949765 4.141551 6.355972 6.345779 5.012245 4.988458 9.324845 10.733903 9.153698 2.188542 10.286410 1.105999 12.703151 7.118741 7.092853 8.846445 4.847862 4.817527 2.586133 11.408499 11.226043 10.823303 8.199938 1.790883 1.791322 0.000000 2.133298 12.124729 2.663443 6.241727 10.428772 7.056379 9.253229 8.401793 6.860615 9.406109 8.045177 4.891944 4.838418 4.087791 11.730951 2.726203 12.790693 1.103486 8.786356 5.973792 6.887072 10.427978 8.159380 10.383159 4.491383 4.442812 5.916020 4.751057 12.892132 13.761554 12.676017 0.000000 2.134021 12.142912 2.672219 6.241300 10.665410 7.140244 9.447319 8.344957 7.190412 9.418757 8.398118 4.867691 4.747563 4.093289 11.876761 2.728897 13.011956 1.103493 8.577194 6.492578 6.811910 10.359203 8.663395 10.734857 4.056625 4.708927 5.768380 4.770090 13.261647 13.919510 12.861942 1.792985 0.000000 2.056834 12.611551 3.765092 6.243918 11.160436 7.338963 9.868628 8.587431 7.482280 9.766705 8.798798 4.859875 4.277305 4.483405 12.387312 3.327450 13.583098 1.100240 8.753946 6.738779 6.652728 10.719972 9.109828 11.265486 3.671197 3.894512 5.220767 5.399252 13.741965 14.489119 13.563973 1.816443 1.816816 0.000000 C13H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:13,17,18,8,9,10,11,14,12,15,6,7,16,4,5,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34OO1O1NNC3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s2s5;s1s3s14;s15;s1;s8;s9;s4;s10;s11;s5;s13;s13;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2176671 0.1324900 0.1223100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8116 LenP2D= 26034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.704857482307 -838.810980311750 -0.106122829443 -838.866995476000 -0.056015164250 -838.435342310356 0.431653165644 -839.081513402882 -0.646171092526 -839.098126383600 -0.016612980718 -839.108897865377 -0.010771481778 -839.109644105595 -0.000746240218 -839.109682317659 -0.000038212064 -839.109691918285 -0.000009600626 -839.109696009931 -0.000004091646 -839.109695991148 0.000000018783 -839.109696246888 -0.000000255740 -839.109696318769 -0.000000071881 -839.109696373933 -0.000000055164 -839.109696375352 -0.000000001420 -839.109696375485 -0.000000000133 -839.109696375484 0.000000000002 -839.109696375493 -0.000000000009 -839.109696375 19 8.350645167123e+02 -4.366697539041e+03 1.488279086096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736210. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 7.76D+02 2.33D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.81D+02 2.03D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 6.51D-01 7.36D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 3.08D-04 1.49D-03. 69 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 2.36D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.67D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 8.97D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.833 6.388 167.765 -4.587 -8.255 95.118 508.585 45.532 380.437 -16.637 -23.044 164.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1862.800S 2018-03-26T18:13:06.000+02:00 -18.78408 -18.74530 -18.72975 -14.05159 -14.04686 -10.01589 -10.00449 -9.97065 -9.96248 -9.95977 -9.93574 -9.92198 -9.91841 -9.91794 -9.91186 -9.91064 -9.90272 -9.89322 -0.97799 -0.95853 -0.89919 -0.88727 -0.87137 -0.78314 -0.72901 -0.69810 -0.69071 -0.66969 -0.64908 -0.62985 -0.59223 -0.57539 -0.55626 -0.52441 -0.50180 -0.49818 -0.48026 -0.45624 -0.43664 -0.42081 -0.41490 -0.40842 -0.40469 -0.40136 -0.39139 -0.38795 -0.38353 -0.37675 -0.36396 -0.36157 -0.35523 -0.35360 -0.35019 -0.33797 -0.33338 -0.32885 -0.31811 -0.30481 -0.28449 -0.26922 -0.23900 -0.23396 -0.21577 -0.21120 -0.20404 -0.17659 -0.07021 -0.05030 -0.04390 -0.00662 0.03611 0.04569 0.04796 0.06073 0.07824 0.09464 0.09764 0.10388 0.10688 0.11854 0.12448 0.13030 0.13848 0.15001 0.15618 0.16177 0.16393 0.17016 0.17267 0.17852 0.18471 0.18970 0.19367 0.20019 0.21259 0.21762 0.22359 0.23326 0.24319 0.24508 0.25200 0.25577 0.26159 0.26428 0.27018 0.27810 0.28918 0.29191 0.29547 0.30992 0.31627 0.31749 0.32585 0.33391 0.33600 0.34300 0.34717 0.35238 0.35507 0.38057 0.38516 0.39088 0.39331 0.39828 0.41235 0.41612 0.42826 0.43390 0.43842 0.44358 0.46010 0.48280 0.48631 0.49765 0.50584 0.50856 0.51403 0.53061 0.53948 0.56738 0.58757 0.60256 0.60971 0.62373 0.64062 0.65363 0.66732 0.67850 0.71689 0.72457 0.73470 0.75906 0.77679 0.79865 0.81192 0.82006 0.82622 0.83598 0.85511 0.86120 0.86779 0.87781 0.90539 0.92469 0.94083 0.96360 0.96518 0.97664 0.98347 1.02064 1.02770 1.04099 1.04274 1.04909 1.06209 1.06820 1.07778 1.10566 1.11041 1.14863 1.16221 1.19394 1.20755 1.23046 1.26985 1.35016 1.36229 1.37800 1.41166 1.45089 1.50885 1.66510 1.68255 1.75152 22.28518 22.34579 22.40364 22.51109 22.53985 22.55657 22.56795 22.60299 22.61714 22.62584 22.70313 22.71533 22.76795 31.47847 31.51837 41.52505 41.53564 41.58129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.305149 -0.259807 -0.285765 -0.495771 -0.440440 0.474490 0.501077 -0.448275 -0.353022 -0.332829 -0.461484 0.423579 -0.766486 -0.460098 0.211685 0.221272 -0.798956 -0.501757 0.232238 0.276566 0.296234 0.311708 0.222453 0.310734 0.265699 0.258674 0.189940 0.273081 0.235339 0.269714 0.239309 0.238283 0.238290 0.219473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C C C C C C C -0.305149 -0.259807 -0.285765 -0.199536 -0.129706 0.474490 0.501077 -0.216037 -0.076456 -0.021122 -0.239031 0.423579 -0.052172 -0.187017 0.211685 0.221272 -0.054594 0.194289 0.00000 2.99511976e-01 3.35709791e-01 1.09393610e+00 3.29833440e+02 6.38777502e+00 1.67765027e+02 -4.58659706e+00 -8.25527674e+00 9.51175474e+01 -76.2002 -4.2624 -0.0008 -0.0007 0.0002 4.7488 5.8507 23.8126 31.4502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.1960 23.7538 31.4020 51.8051 66.2281 78.6588 84.5700 98.1020 104.2138 122.7386 147.8124 155.2055 195.9756 223.3699 267.7351 279.2515 308.0627 339.2917 364.9727 392.3827 412.4340 420.5614 510.9676 533.8945 538.4386 559.9384 573.7235 582.2819 630.3361 637.7700 655.8298 680.4488 712.2993 725.7633 751.3756 803.0738 818.1669 840.9531 854.0696 863.3515 901.6995 930.4069 959.2086 982.3192 985.3186 995.9830 1003.5555 1029.8214 1030.7286 1042.0853 1110.6078 1126.5285 1140.9843 1189.8773 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